(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide

C16H20ClNO4S — CID 127124798

IUPAC(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO4S/c1-22-10-9-18(15-8-11-23(20,21)12-15)16(19)7-4-13-2-5-14(17)6-3-13/h2-7,15H,8-12H2,1H3/b7-4+
InChIKeyKWRZGWODBRFBRR-QPJJXVBHSA-N
MW357.86 g/mol
LogP2.02
Rot. Bonds6

About (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 127124798) has the molecular formula C16H20ClNO4S and a molecular weight of 357.86 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
PubChem CID127124798
Molecular FormulaC16H20ClNO4S
Molecular Weight357.86 g/mol
Exact Mass357.08
IUPAC Name(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCN(C(=O)/C=C/c1ccc(Cl)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO4S/c1-22-10-9-18(15-8-11-23(20,21)12-15)16(19)7-4-13-2-5-14(17)6-3-13/h2-7,15H,8-12H2,1H3/b7-4+
InChIKeyKWRZGWODBRFBRR-QPJJXVBHSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.86
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylprop-2-enamide
CID 6594755
(E)-3-(4-chlorophenyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4-propan-2-ylphenyl)methyl]prop-2-enamide
CID 6586278
3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3433782
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
N-butyl-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 71962633
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(5-methylfuran-2-yl)methyl]prop-2-enamide
CID 18880205
(E)-N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 2024027
(E)-3-(3,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 51144965
3-(3-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-propylprop-2-enamide
CID 78789206
(E)-N-[(2,4-dichlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 18879818
N-[(3-chlorophenyl)methyl]-N-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3753374
(E)-N-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 7260080

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide (CID 127124798) is (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide is COCCN(C(=O)/C=C/c1ccc(Cl)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is KWRZGWODBRFBRR-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H20ClNO4S/c1-22-10-9-18(15-8-11-23(20,21)12-15)16(19)7-4-13-2-5-14(17)6-3-13/h2-7,15H,8-12H2,1H3/b7-4+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 357.86 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 127124798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).